1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole

C21H28N2 — CID 138744192

IUPAC1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole
SMILESCC=CC(CC)C1CC=CC=C1c1nccn1C(/C=C\C)=C/C
InChIInChI=1S/C21H28N2/c1-5-11-17(7-3)19-13-9-10-14-20(19)21-22-15-16-23(21)18(8-4)12-6-2/h5-6,8-12,14-17,19H,7,13H2,1-4H3/b11-5?,12-6-,18-8+
InChIKeyCOKHGTBNBDEBRK-XLHYAHRNSA-N
MW308.47 g/mol
LogP5.88
Rot. Bonds6

About 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole

1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole (PubChem CID 138744192) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole.

Molecular Properties

Compound Name1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole
PubChem CID138744192
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole
SMILESCC=CC(CC)C1CC=CC=C1c1nccn1C(/C=C\C)=C/C
InChIInChI=1S/C21H28N2/c1-5-11-17(7-3)19-13-9-10-14-20(19)21-22-15-16-23(21)18(8-4)12-6-2/h5-6,8-12,14-17,19H,7,13H2,1-4H3/b11-5?,12-6-,18-8+
InChIKeyCOKHGTBNBDEBRK-XLHYAHRNSA-N
XLogP5.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole?
The IUPAC name of 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole (CID 138744192) is 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole.
What is the SMILES notation for 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole?
The canonical SMILES for 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole is CC=CC(CC)C1CC=CC=C1c1nccn1C(/C=C\C)=C/C.
What is the InChIKey of 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole?
The InChIKey is COKHGTBNBDEBRK-XLHYAHRNSA-N. The full InChI is InChI=1S/C21H28N2/c1-5-11-17(7-3)19-13-9-10-14-20(19)21-22-15-16-23(21)18(8-4)12-6-2/h5-6,8-12,14-17,19H,7,13H2,1-4H3/b11-5?,12-6-,18-8+.
What are the key properties of 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole?
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole has a molecular weight of 308.47 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-(6-hex-4-en-3-ylcyclohexa-1,3-dien-1-yl)imidazole is sourced from PubChem (CID 138744192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).